Gaussian 09 GINC-KIMIK2028 CBGUSER 000287931 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 121.5239 0 1 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8768.inp" -scrdir="/scratch/" chk=000287931.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 5 6 4 9 10 7 8 11 12 13 14 15 16 17 18 19 20 1.7263 1.5021 1.4929 1.4941 1.5142 1.1164 1.1123 1.4896 1.3403 1.1034 1.0992 1.1017 1.1017 1.1025 1.0995 1.0995 1.101 1.1013 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 5 2 2 2 4 4 9 3 3 7 2 2 2 11 11 12 2 2 2 14 14 15 4 4 4 17 17 18 1 1 4 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 6 6 4 9 10 9 10 10 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 110.8852 109.8212 110.3119 110.2959 107.8341 112.9974 108.026 111.1355 106.2986 117.431 119.98 122.5656 108.9643 115.1018 108.8522 108.2198 106.9891 108.4177 109.1422 108.7059 115.1548 106.8512 108.5157 108.1577 111.1971 111.5578 112.1693 106.7941 108.0851 106.7631 120.5923 113.2319 126.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 9 9 10 10 3 3 3 8 8 8 3 3 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 4 9 10 4 9 10 11 12 13 11 12 13 14 15 16 14 15 16 7 8 7 8 7 8 17 18 19 17 18 19 1 20 1 20 -66.3084 175.9445 58.7631 171.5189 53.7718 -63.4095 60.2742 -61.4662 176.621 -177.8396 60.42 -61.4928 -61.3512 -177.5505 60.9501 176.1359 59.9365 -61.5628 -56.5653 125.149 61.0635 -117.2223 177.3088 -0.977 -109.4638 131.4302 11.7048 68.7743 -50.3317 -170.0571 177.6947 -2.0804 -0.4999 179.725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14064 LenC2= 2804 LenP2D= 9808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.13D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00431 0.00454 0.00499 0.00586 0.01453 0.01588 0.02854 0.03245 0.04870 0.06411 0.06628 0.06830 0.06896 0.07207 0.07293 0.07523 0.09407 0.12166 0.13281 0.15588 0.15996 0.16000 0.16010 0.16047 0.16066 0.16114 0.16191 0.16737 0.18021 0.19340 0.21546 0.22470 0.24196 0.25152 0.26357 0.29335 0.31952 0.32123 0.32554 0.33051 0.33184 0.33334 0.33423 0.33496 0.33540 0.33585 0.33650 0.33754 0.33838 0.34030 0.34412 0.35770 0.60722 RFO step: Lambda=-1.72036511D-08. 1 2 0.00082624 0.00000071 0.00000069 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.45086 2.80437 2.79026 2.78940 2.89027 2.09584 2.11848 2.85273 2.55860 2.08518 2.11692 2.08717 2.08781 2.08755 2.11668 2.09407 2.08158 2.08726 2.06432 1.96896 1.96077 1.96193 1.96057 1.87001 1.95511 1.89061 1.91700 1.86639 2.03371 2.05811 2.19125 1.91906 1.97278 1.91124 1.88248 1.88924 1.88695 1.91663 1.91104 1.98159 1.88499 1.88618 1.88073 1.92495 1.95853 1.90515 1.88776 1.86533 1.91981 2.15951 1.93948 2.18419 -1.18768 3.02132 0.97973 2.85590 0.78171 -1.25988 0.97001 -1.13464 3.04372 -3.07418 1.10436 -1.00047 -0.98443 -3.05136 1.12921 3.05546 0.98853 -1.11409 -1.00671 2.15071 1.05535 -2.07042 3.08809 -0.03768 -1.21378 2.96347 0.83062 1.91063 -0.19531 -2.32816 3.11065 -0.02745 -0.01354 3.13154 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00009 0.00003 -0.00013 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00009 0.00007 -0.00008 0.00023 -0.00017 -0.00011 0.00007 0.00003 0.00006 0.00007 0.00008 0.00009 0.00011 0.00012 -0.00005 -0.00004 -0.00003 -0.00008 -0.00007 -0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00030 0.00026 0.00027 0.00023 0.00029 0.00025 -0.00265 -0.00252 -0.00229 -0.00261 -0.00248 -0.00225 0.00006 0.00001 0.00002 -0.00003 0.00017 0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00004 -0.00006 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00005 -0.00005 0.00004 0.00003 -0.00002 -0.00009 -0.00011 0.00020 -0.00022 -0.00016 -0.00013 -0.00031 -0.00024 -0.00021 0.00003 -0.00001 -0.00002 0.00011 0.00007 0.00006 -0.00001 0.00003 0.00000 -0.00011 -0.00007 -0.00010 0.00026 0.00027 0.00019 0.00020 0.00017 0.00018 0.00027 0.00022 0.00031 0.00026 0.00021 0.00030 0.00005 0.00005 0.00006 0.00006 0.00016 0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00003 0.00007 -0.00002 0.00012 0.00007 -0.00019 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00010 -0.00014 0.00002 -0.00004 0.00026 -0.00018 -0.00020 -0.00004 0.00023 -0.00016 -0.00008 -0.00004 -0.00021 -0.00013 -0.00009 -0.00002 -0.00005 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 -0.00006 -0.00009 0.00056 0.00054 0.00046 0.00043 0.00046 0.00044 -0.00238 -0.00229 -0.00198 -0.00235 -0.00226 -0.00196 0.00011 0.00006 0.00008 0.00003 3.45102 2.80442 2.79023 2.78939 2.89025 2.09584 2.11846 2.85279 2.55857 2.08517 2.11692 2.08718 2.08781 2.08755 2.11668 2.09405 2.08162 2.08723 2.06431 1.96901 1.96077 1.96193 1.96057 1.86994 1.95515 1.89058 1.91706 1.86637 2.03383 2.05818 2.19106 1.91905 1.97279 1.91123 1.88250 1.88923 1.88694 1.91661 1.91105 1.98162 1.88498 1.88618 1.88073 1.92505 1.95839 1.90517 1.88772 1.86560 1.91963 2.15931 1.93944 2.18442 -1.18784 3.02123 0.97968 2.85569 0.78158 -1.25997 0.96999 -1.13469 3.04367 -3.07415 1.10436 -1.00047 -0.98443 -3.05135 1.12920 3.05538 0.98846 -1.11417 -1.00615 2.15125 1.05581 -2.06998 3.08855 -0.03724 -1.21615 2.96118 0.82864 1.90828 -0.19757 -2.33011 3.11076 -0.02739 -0.01346 3.13157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.003908 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.799631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 5 6 4 9 10 7 8 11 12 13 14 15 16 17 18 19 20 1.8261 1.484 1.4765 1.4761 1.5295 1.1091 1.121 1.5096 1.354 1.1034 1.1202 1.1045 1.1048 1.1047 1.1201 1.1081 1.1015 1.1045 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 5 2 2 2 4 4 9 3 3 7 2 2 2 11 11 12 2 2 2 14 14 15 4 4 4 17 17 18 1 1 4 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 6 6 4 9 10 9 10 10 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 112.8132 112.3436 112.4104 112.3325 107.1437 112.0195 108.3238 109.8358 106.9362 116.5228 117.9211 125.5492 109.9539 113.0319 109.5058 107.8582 108.2457 108.1142 109.8147 109.4947 113.537 108.0022 108.0702 107.7577 110.2916 112.2157 109.1568 108.1608 106.8757 109.997 123.7309 111.124 125.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 9 9 10 10 3 3 3 8 8 8 3 3 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 4 9 10 4 9 10 11 12 13 11 12 13 14 15 16 14 15 16 7 8 7 8 7 8 17 18 19 17 18 19 1 20 1 -68.0489 173.1086 56.1341 163.6312 44.7887 -72.1858 55.5775 -65.0101 174.3921 -176.1374 63.275 -57.3228 -56.4035 -174.8302 64.6988 175.0651 56.6383 -63.8326 -57.6801 123.2266 60.4672 -118.6261 176.9345 -2.1588 -69.5442 169.7945 47.5911 109.4711 -11.1902 -133.3936 178.2273 -1.573 -0.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.005907 0.000000 4.083817 1.502066 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0.05833 0.08035 -0.58287 0.30000 -0.03034 -0.24149 -0.01598 -0.90831 0.27522 -0.03597 -0.67648 0.45201 -0.22318 -0.00337 -0.00104 0.02147 0.03640 0.01380 0.00274 0.00101 0.01443 0.00274 -0.00336 -0.00109 0.00687 0.00006 -0.00061 -0.00002 0.00112 -0.00064 -0.00015 0.00012 0.00337 0.00174 0.00012 -0.00010 0.00166 0.00087 0.00048 -0.01063 0.00125 0.00974 -0.01917 0.00170 -0.02616 -0.02902 -0.00717 -0.00248 -0.01736 -0.00018 -0.01274 -0.00146 -0.14500 0.00427 0.05298 -0.00805 -0.01741 -0.08287 0.05169 0.01668 0.04741 0.02378 -0.03028 -0.15454 0.31124 0.15635 -0.28651 0.09769 0.20830 0.06139 -0.02377 0.34823 -0.86662 0.58452 -0.46068 -1.03698 1.21524 -0.14685 -0.87090 0.91540 0.09202 -0.52264 0.11228 0.39417 -0.58089 0.08972 0.52202 -0.23400 0.02181 -0.32903 0.37750 -0.57654 0.13656 -0.34372 0.36502 -0.75853 0.09341 -0.20165 0.13584 -0.75720 0.21382 -0.13617 -0.23744 0.38796 -0.07229 -0.20264 -0.25573 0.34576 -1.26838 -0.15019 0.60394 0.49014 0.00156 -0.22706 1.12064 -0.86133 0.18073 0.60905 0.01455 2.18090 -0.00927 -0.05404 0.65539 -0.70426 0.53953 0.01189 -0.00489 -0.18220 -0.11531 -0.03607 -0.01573 0.00274 -0.10422 -0.09980 0.05976 0.01679 -0.02339 -0.00002 -0.00005 -0.00013 -0.00019 -0.00035 -0.00003 0.00000 -0.00006 -0.00049 0.00001 0.00000 -0.00019 0.01225 0.04610 0.01739 -0.00276 -0.02226 0.09598 0.05278 -0.18321 -0.12264 -0.02388 0.00856 -0.05431 -0.07036 0.00057 -0.04045 0.12712 0.00115 -0.00385 0.00599 -0.00853 -0.04955 0.10614 -0.00014 -0.00381 0.00058 -0.04758 0.01194 0.05995 0.02447 -0.06328 0.04865 -0.00309 0.04947 0.01084 -0.01402 -0.03197 0.02480 -0.00756 0.00666 -0.02775 0.04535 0.02354 -0.08549 -0.06222 -0.10516 0.00119 -0.04706 -0.07670 -0.07821 -0.03246 -0.05355 0.09073 0.03073 -0.08611 0.05811 -0.05168 0.11963 0.05180 0.01226 0.02473 0.03006 -0.08269 -0.02326 0.06951 -0.01889 -0.06943 -0.06820 -0.05742 -0.08656 0.18545 0.21011 0.09646 -0.05438 -0.06353 -0.08225 -0.14467 -0.22002 0.22032 -0.06644 -0.20765 -0.23659 -0.26392 0.24637 0.90194 0.80088 0.44374 0.63301 -0.04043 -0.00106 0.00111 0.02424 0.03921 0.02447 -0.00273 -0.00006 0.00034 -0.00537 0.00439 0.00308 0.00787 0.00016 0.00028 0.00141 0.00186 0.00043 -0.00018 0.00039 -0.00089 0.00430 0.00065 0.00011 0.00114 -0.00217 -0.00226 0.00910 0.00352 0.01447 0.01505 0.02230 -0.04764 -0.03413 0.00479 -0.00170 -0.02164 -0.03753 0.00081 -0.04307 0.12355 0.00050 -0.00177 0.00759 -0.00969 -0.08394 0.13979 -0.00286 -0.00916 -0.01385 -0.20629 -0.03218 0.18241 0.03064 -0.27613 0.01936 0.31578 0.30807 0.22492 -0.15361 -0.09114 -0.00610 -0.44150 0.12041 -0.13008 0.41007 0.50352 -0.91276 -0.67409 -1.61241 -0.07676 -0.51984 -1.01296 -1.05273 -0.18196 -0.92700 0.90277 0.45906 -1.18404 0.81321 -0.60099 0.55134 -0.52233 1.69627 0.37481 -1.00378 -1.51903 -0.50987 0.00615 -1.21055 -2.08088 -1.01083 0.12925 -0.21524 -0.49228 -1.08773 -0.62773 -0.17764 0.26019 -0.31321 0.65716 1.08741 -0.77019 0.46941 0.45286 0.78222 1.02079 -1.03913 -2.56590 -2.04783 -0.44810 -2.48199 0.36667 -0.00795 -0.06790 -0.09809 -0.31537 -0.08121 -0.00670 -0.02705 -0.00413 0.09299 0.03361 -0.01366 -0.06672 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97381 1.01118 1.08620 0.91508 1.78639 1.80264 1.80002 0.22803 0.22733 0.22760 0.72209 0.92213 0.88809 0.59177 0.95513 0.90482 1.15956 0.83076 0.84525 0.75087 0.88420 1.04143 1.03820 0.07685 0.21902 0.24607 1.17435 0.81412 0.73083 0.69096 0.84171 0.93779 0.85057 0.08157 0.25066 0.13641 1.17442 0.81403 0.76003 0.29717 0.89450 0.84059 0.83631 -0.14867 -0.01345 -0.02559 1.17428 0.81433 0.73405 0.68885 0.95257 0.81689 0.91206 0.22987 0.11039 0.19371 1.17429 0.81431 0.73569 0.67961 0.81072 0.94371 0.92457 0.10709 0.22202 0.20914 1.17415 0.81432 0.72213 0.72420 0.95010 0.90095 0.89979 0.25365 0.19421 0.17677 1.17438 0.81406 0.74982 0.71269 0.79818 0.92634 0.89218 0.05045 0.26681 0.27445 0.50966 0.27060 0.51359 0.28666 0.51268 0.24124 0.51563 0.28792 0.51431 0.25997 0.51470 0.25704 0.51378 0.25854 0.51607 0.28652 0.50792 0.25526 0.50741 0.25722 0.50708 0.23093 0.51475 0.20203 -2.1626 -0.4443 -0.8692 2.3727 -61.1719 -55.7572 -56.2582 1.3623 1.2425 0.0980 -3.4428 1.9719 1.4709 1.3623 1.2425 0.0980 -82.7000 4.2162 2.5507 -17.1044 1.4367 2.8053 -16.7765 -2.8950 -1.6876 4.9007 -1731.2165 -287.6186 -222.6464 -15.8846 19.8894 -23.1310 -0.6879 14.6637 0.0307 -330.7405 -316.5482 -82.1126 -2.8787 4.7323 -8.5649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.159874 0.000000 4.212805 1.484007 0.000000 2.813147 2.503289 1.529467 0.000000 5.175701 1.476541 2.466095 3.061316 0.000000 6.535519 1.476086 2.458985 3.803875 2.453736 0.000000 3.258692 3.063507 2.584616 1.509600 3.739905 4.312774 0.000000 1.826116 3.543125 2.472209 1.353955 3.709332 4.833378 2.547307 0.000000 4.802063 2.098242 1.109071 2.153112 3.394154 2.561270 2.836371 3.171348 0.000000 4.372266 2.169448 1.121050 2.181660 2.736904 2.855588 3.529615 2.548165 1.791973 0.000000 4.344950 2.123615 2.690812 2.686842 1.103428 3.405653 3.291604 3.135549 3.721233 3.021456 0.000000 5.479752 2.174711 2.818449 3.579234 1.120228 2.792486 4.560610 3.934939 3.768123 2.623318 1.797384 0.000000 6.085085 2.118755 3.413152 4.001787 1.104484 2.685287 4.402209 4.733416 4.207383 3.772110 1.789016 1.801156 0.000000 6.810465 2.122518 2.686364 4.003770 3.405266 1.104821 4.330951 5.142430 2.309223 3.217267 4.229540 3.814055 3.673567 0.000000 7.271487 2.118368 3.408561 4.593419 2.679759 1.104682 4.900401 5.652642 3.576405 3.856139 3.674448 3.114594 2.435426 1.787550 0.000000 6.885903 2.180359 2.814542 4.287979 2.804140 1.120100 5.083496 5.096673 2.965451 2.761296 3.820464 2.679925 3.134725 1.800821 1.797140 0.000000 3.875861 3.556345 2.932444 2.160354 4.529891 4.551832 1.108136 3.200836 2.747293 3.900823 4.257217 5.322940 5.174543 4.293750 5.200070 5.343283 0.000000 2.755815 4.010718 3.530844 2.179379 4.423981 5.339343 1.101526 2.722363 3.872589 4.350956 3.741668 5.227138 5.051948 5.419101 5.870400 6.089621 1.789479 0.000000 4.134569 2.648864 2.750224 2.143177 3.277615 3.841592 1.104530 3.309529 3.057929 3.797036 2.936221 4.267886 3.703052 3.934803 4.213306 4.755148 1.777238 1.807064 0.000000 2.442509 3.845516 2.737747 2.174703 3.859407 4.984531 3.561302 1.092393 3.481907 2.334539 3.421153 3.765264 4.941813 5.381031 5.855947 5.005251 4.158279 3.811436 4.232529 0.000000 3.8648629 0.6952638 0.6654361 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14064 LenC2= 2795 LenP2D= 9762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.11D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -749.908148366594 -749.947975181353 -0.039826814759 -750.081962611062 -0.133987429709 -750.084339689934 -0.002377078872 -750.109464018897 -0.025124328963 -750.109655776583 -0.000191757686 -750.109670666164 -0.000014889582 -750.109671683053 -0.000001016889 -750.109556107753 0.000115575300 -750.109556289614 -0.000000181861 -750.109556253253 0.000000036362 -750.109556310930 -0.000000057677 -750.109556313802 -0.000000002872 -750.109556314074 -0.000000000272 -750.109556314079 -0.000000000004 -750.109556314083 -0.000000000004 -750.109556314 16 7.475795125112e+02 -2.657438307830e+03 7.145581405315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21046430. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50827663e-01 -1.74796824e-01 -3.41986668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.044340343 0.000219311 0.013386529 -0.005629493 -0.010730051 -0.014416157 -0.003122742 0.007678085 0.005073822 -0.014910103 0.001020170 -0.005934836 0.003555266 0.013296994 0.011578692 0.003605800 0.010711539 0.013730861 -0.002473820 0.010408992 0.012690362 -0.021288856 -0.007464579 -0.013748564 -0.001406893 -0.003184179 0.003134508 -0.000121737 -0.004409291 -0.001061849 0.000509408 -0.000737478 -0.000846187 -0.001542312 -0.006446999 -0.009225545 -0.002421625 -0.000177115 0.000727445 0.000339766 0.001867793 -0.001983931 -0.001192709 -0.001269691 0.001092214 0.000485421 -0.007969993 -0.007576507 0.003840747 0.003570998 -0.001264477 0.003068021 -0.000717594 0.001875419 -0.002317688 -0.002014715 -0.002672876 -0.003316796 -0.003652198 -0.004558921 0.044340343 0.009021222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.117743970030 -750.117771374525 -0.000027404495 -750.117762094842 0.000009279683 -750.117761808252 0.000000286590 -750.117762378813 -0.000000570561 -750.117762393191 -0.000000014378 -750.117762398265 -0.000000005074 -750.117762398574 -0.000000000309 -750.117762398590 -0.000000000016 -750.117762398589 0.000000000002 -750.117762399 10 7.472733292141e+02 -2.642026934516e+03 7.070105308369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045848. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695177 -13.995331 -9.946681 -9.932658 -9.924579 -9.915023 -9.910504 -9.887198 -9.174057 -6.999510 -6.986415 -6.985829 -0.842095 -0.781383 -0.718543 -0.639438 -0.633626 -0.613857 -0.535619 -0.480518 -0.432578 -0.428643 -0.425325 -0.387482 -0.381520 -0.363892 -0.347923 -0.336153 -0.332014 -0.326562 -0.323121 -0.306604 -0.297949 -0.259836 -0.212336 -0.166659 -0.028091 -0.003095 0.075139 0.092346 0.106448 0.112309 0.121576 0.125789 0.137488 0.142261 0.150932 0.162503 0.177710 0.184201 0.187655 0.194682 0.207134 0.213187 0.231005 0.242555 0.251739 0.276348 0.290131 0.290958 0.317313 0.329956 0.344393 0.358924 0.359232 0.369565 0.388122 0.422872 0.435390 0.457183 0.476358 0.521647 0.550675 0.582374 0.631273 0.662678 0.691911 0.697289 0.743642 0.776142 0.812110 0.855840 0.877680 0.917125 0.945780 0.962503 0.996589 1.016241 1.050662 1.102182 1.106430 1.119388 1.126867 1.140978 1.151102 1.210254 1.229426 1.264954 1.357714 1.476890 5.884773 5.915172 5.916457 8.746490 22.373837 22.527083 22.593489 22.598062 22.653939 22.690277 31.510450 217.635387 137.017014 22.050249 15.956427 15.958002 15.956684 15.957828 15.957729 15.955817 21.398157 20.479609 20.497278 20.497617 1.740737 2.393986 1.984438 1.421803 1.434078 1.730079 1.584118 1.438497 1.129026 1.197023 1.084559 1.436509 1.299620 1.041871 1.072641 1.200339 1.310530 1.155816 1.241799 1.534345 1.823271 2.348955 1.689630 1.660585 1.550877 2.668303 1.125419 1.109248 1.316059 1.255740 1.244912 1.044548 1.029444 1.228092 1.176875 1.010220 0.984751 1.013200 1.258624 1.293195 1.341883 1.328763 1.180047 1.408722 1.289656 1.401160 1.378618 1.105633 1.236323 1.407732 2.231267 1.854868 1.878701 2.499866 2.294592 1.707239 1.762220 1.675237 2.429559 1.982758 3.152419 2.616619 2.232474 2.459434 3.214332 2.726185 2.912008 2.557458 2.579393 3.069491 2.708345 3.028416 2.992108 2.991430 3.026862 2.725201 2.814677 2.798383 2.595549 2.608100 2.709118 2.662019 2.661850 2.721790 2.663113 2.675300 3.035669 3.772381 16.518867 16.549653 16.546513 34.814669 57.399979 57.385607 57.397240 57.396556 57.400120 57.393588 80.073148 561.830394 7.472733292141D+02 PT756S 2018-04-15T00:41:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C H H H H H H H H H H H H -0.010175 -0.092213 -0.508964 0.570662 -0.627003 -0.621144 -0.810268 -0.659372 0.219741 0.199750 0.246083 0.196453 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69518 -13.99533 -9.94668 -9.93266 -9.92458 -9.91502 -9.91050 -9.88720 -9.17406 -6.99951 -6.98641 -6.98583 -0.84210 -0.78138 -0.71854 -0.63944 -0.63363 -0.61386 -0.53562 -0.48052 -0.43258 -0.42864 -0.42532 -0.38748 -0.38152 -0.36389 -0.34792 -0.33615 -0.33201 -0.32656 -0.32312 -0.30660 -0.29795 -0.25984 -0.21234 -0.16666 -0.02809 -0.00309 0.07514 0.09235 0.10645 0.11231 0.12158 0.12579 0.13749 0.14226 0.15093 0.16250 0.17771 0.18420 0.18766 0.19468 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-0.47981 -0.34007 -0.13355 -2.25912 -0.94835 -0.75459 -0.08152 0.86216 -0.51343 0.39915 0.02101 -0.10485 -0.33792 0.54302 1.35751 0.11640 0.47580 0.78253 -1.22134 0.86510 0.08005 -2.33329 -2.06903 -0.89648 -2.45424 0.63523 -0.00325 -0.12526 0.06660 -0.35363 -0.08171 -0.01430 0.01805 0.00192 0.08393 0.04344 -0.01686 -0.07436 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97422 1.01125 1.08633 0.92395 1.78429 1.80277 1.80051 0.22873 0.22767 0.22793 0.68826 0.91966 0.88991 0.61823 0.97694 0.93713 1.15940 0.83096 0.83340 0.71828 0.89493 1.04912 1.06512 0.07422 0.20767 0.25868 1.17435 0.81415 0.73144 0.68552 0.83671 0.94044 0.85316 0.07948 0.24249 0.12921 1.17448 0.81405 0.76147 0.31871 0.88360 0.84008 0.82554 -0.16229 -0.02345 -0.02324 1.17429 0.81435 0.73331 0.69027 0.95457 0.81269 0.90913 0.23016 0.10895 0.19122 1.17430 0.81434 0.73500 0.68242 0.81300 0.93692 0.92313 0.10425 0.21617 0.21061 1.17418 0.81432 0.72291 0.72996 0.95127 0.88655 0.89859 0.23884 0.18375 0.18896 1.17453 0.81405 0.74731 0.75443 0.75367 0.91566 0.87344 0.05077 0.26471 0.28231 0.51218 0.27329 0.51082 0.29090 0.51233 0.24214 0.50827 0.30466 0.51325 0.26276 0.51363 0.26046 0.51287 0.26181 0.50891 0.30201 0.50588 0.26919 0.50742 0.25412 0.50360 0.23645 0.51001 0.22041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C H H H H H H H H H H H H -0.065639 -0.091796 -0.486951 0.591056 -0.618943 -0.610137 -0.789322 -0.630885 0.214532 0.198273 0.245526 0.187065 0.223989 0.225916 0.225326 0.189074 0.224932 0.238459 0.259949 0.269575 0.00000 -1.05624991e+00 -5.41303989e-02 -3.09838459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6847 -0.1376 -0.7875 2.8012 -62.8229 -55.7077 -56.5832 1.2657 0.9385 0.2342 -4.4516 2.6635 1.7881 1.2657 0.9385 0.2342 -94.8315 10.1685 1.2358 -20.1866 4.2713 4.2483 -20.2223 -0.7142 -2.5193 5.4728 -1837.9247 -306.2854 -217.6664 2.9096 17.2420 -7.3667 -4.5767 8.7856 -2.0990 -353.9813 -331.7618 -84.3049 -2.1898 4.2723 -2.0995 0 -750.1177624 6.018E-9 1.208E-5 -3.3096683,1.9802608,1.3294075,0.9410056,0.6977218,0.1741392 C01 [X(C6H12Cl1N1)] -1.0562499 -0.0541304 -0.3098385 @ 0.000022176 0.000006741 0.000012822 -0.000007873 0.000000022 0.000025053 0.000024436 -0.000016904 -0.000019561 0.000000353 -0.000001507 -0.000017138 -0.000002311 -0.000005345 -0.000009987 -0.000000210 -0.000009898 -0.000005929 -0.000010289 0.000019151 -0.000020451 -0.000054204 0.000006920 -0.000017812 -0.000001204 0.000001242 0.000003185 -0.000006288 0.000006194 0.000001811 -0.000001408 0.000001412 -0.000000051 -0.000000607 0.000003740 0.000002112 0.000000898 -0.000000295 0.000003231 0.000000269 0.000003283 0.000005498 -0.000001048 0.000002039 0.000005098 0.000000248 0.000005352 0.000005444 0.000006390 -0.000005157 0.000001612 0.000001948 -0.000014192 0.000014134 0.000017383 -0.000003982 0.000012456 0.000011340 0.000001185 -0.000001528 121.5239 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287931 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 121.5239 0 1 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9388.inp" -scrdir="/scratch/" chk=000287931-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000052 0.053767 0.016680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.007162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 437.6253209906 112 252 112 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.159873 0.000000 4.212805 1.484007 0.000000 2.813146 2.503290 1.529467 0.000000 5.175701 1.476542 2.466095 3.061316 0.000000 6.535519 1.476087 2.458985 3.803875 2.453737 0.000000 3.258691 3.063507 2.584616 1.509600 3.739905 4.312774 0.000000 1.826116 3.543124 2.472209 1.353954 3.709331 4.833378 2.547306 0.000000 4.802063 2.098241 1.109071 2.153113 3.394154 2.561269 2.836371 3.171348 0.000000 4.372266 2.169448 1.121049 2.181661 2.736905 2.855588 3.529615 2.548165 1.791974 0.000000 4.344949 2.123615 2.690812 2.686842 1.103428 3.405654 3.291604 3.135548 3.721234 3.021457 0.000000 5.479753 2.174711 2.818449 3.579234 1.120228 2.792485 4.560610 3.934939 3.768122 2.623318 1.797385 0.000000 6.085084 2.118755 3.413152 4.001787 1.104483 2.685287 4.402209 4.733416 4.207382 3.772110 1.789017 1.801155 0.000000 6.810465 2.122519 2.686364 4.003771 3.405266 1.104820 4.330952 5.142430 2.309223 3.217267 4.229540 3.814054 3.673567 0.000000 7.271487 2.118368 3.408562 4.593420 2.679760 1.104682 4.900401 5.652642 3.576405 3.856139 3.674449 3.114593 2.435427 1.787549 0.000000 6.885903 2.180360 2.814543 4.287980 2.804141 1.120100 5.083496 5.096673 2.965451 2.761296 3.820464 2.679925 3.134725 1.800821 1.797140 0.000000 3.875861 3.556345 2.932444 2.160354 4.529890 4.551831 1.108135 3.200836 2.747293 3.900823 4.257217 5.322940 5.174543 4.293751 5.200070 5.343282 0.000000 2.755815 4.010718 3.530844 2.179379 4.423982 5.339343 1.101526 2.722363 3.872589 4.350957 3.741668 5.227139 5.051948 5.419102 5.870401 6.089622 1.789478 0.000000 4.134568 2.648865 2.750224 2.143177 3.277615 3.841592 1.104530 3.309529 3.057929 3.797036 2.936221 4.267886 3.703052 3.934803 4.213307 4.755148 1.777237 1.807064 0.000000 2.442509 3.845516 2.737747 2.174703 3.859407 4.984531 3.561302 1.092393 3.481908 2.334539 3.421153 3.765264 4.941812 5.381032 5.855947 5.005251 4.158279 3.811436 4.232529 0.000000 C6H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.5239 AuxInfo=1/0/N:7,5,6,8,3,4,1,2/E:(2,3)/CRV:4.3,6.3/rA:20ClNCC3CCCC3HHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s4;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.8648628 0.6952639 0.6654362 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14064 LenC2= 2795 LenP2D= 9762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.11D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -749.930251006513 -749.962603318848 -0.032352312335 -750.088427329139 -0.125824010290 -750.089307613586 -0.000880284447 -750.117094703122 -0.027787089536 -750.117627448164 -0.000532745042 -750.117638813216 -0.000011365053 -750.117640415031 -0.000001601815 -750.117776576588 -0.000136161558 -750.117776666048 -0.000000089459 -750.117776655400 0.000000010647 -750.117776691798 -0.000000036398 -750.117776694388 -0.000000002590 -750.117776694716 -0.000000000329 -750.117776694724 -0.000000000008 -750.117776695 15 7.472733468896e+02 -2.642027041283e+03 7.070105967080e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21046036. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21041953. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 1.36D+02 7.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 2.93D+01 1.80D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 8.14D-02 4.83D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 1.39D-05 5.10D-04. 28 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 4.96D-10 2.38D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 1.91D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.685 -7.197 71.030 2.277 4.018 63.973 173.081 -24.570 118.247 2.627 10.730 101.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.800S 2018-04-15T00:43:36.000+02:00 -100.69517 -13.99533 -9.94668 -9.93266 -9.92457 -9.91502 -9.91051 -9.88720 -9.17405 -6.99950 -6.98641 -6.98582 -0.84210 -0.78138 -0.71854 -0.63944 -0.63363 -0.61386 -0.53562 -0.48052 -0.43258 -0.42864 -0.42532 -0.38748 -0.38152 -0.36389 -0.34792 -0.33615 -0.33201 -0.32656 -0.32312 -0.30660 -0.29795 -0.25984 -0.21233 -0.16666 -0.02809 -0.00309 0.07514 0.09234 0.10645 0.11230 0.12157 0.12580 0.13748 0.14227 0.15093 0.16249 0.17771 0.18420 0.18764 0.19468 0.20713 0.21318 0.23100 0.24256 0.25175 0.27634 0.29012 0.29096 0.31730 0.32995 0.34438 0.35892 0.35923 0.36956 0.38813 0.42287 0.43540 0.45721 0.47637 0.52166 0.55068 0.58238 0.63128 0.66267 0.69192 0.69731 0.74364 0.77614 0.81212 0.85584 0.87767 0.91713 0.94577 0.96250 0.99658 1.01624 1.05066 1.10217 1.10643 1.11938 1.12687 1.14097 1.15110 1.21026 1.22942 1.26495 1.35772 1.47688 5.88477 5.91517 5.91646 8.74650 22.37384 22.52708 22.59349 22.59806 22.65394 22.69028 31.51045 217.63539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C H H H H H H H H H H H H -0.065645 -0.091856 -0.486764 0.591067 -0.619048 -0.610176 -0.789391 -0.630871 0.214481 0.198250 0.245560 0.187098 0.224014 0.225928 0.225340 0.189085 0.224937 0.238456 0.259955 0.269581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N C C C C C C -0.065645 -0.091856 -0.074033 0.591067 0.037625 0.030177 -0.066044 -0.361291 0.00000 -1.05223320e+00 -7.61499800e-02 -3.18838629e-01 1.10684697e+02 -7.19741890e+00 7.10296987e+01 2.27679699e+00 4.01829476e+00 6.39734665e+01 -16.4404 -7.2667 -0.0024 -0.0017 0.0003 10.1385 47.0804 68.3857 116.9247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0396 68.3567 116.9020 127.9306 217.8978 230.8331 239.9650 260.0531 298.4892 312.9609 378.2016 415.0477 459.3142 580.1927 735.5653 774.9928 821.2535 856.6825 947.7892 1026.4513 1031.5565 1037.3254 1045.5039 1091.0991 1134.0673 1169.3675 1183.6253 1257.6265 1272.8710 1302.2404 1352.0111 1390.2843 1417.9807 1440.0804 1454.3187 1459.0136 1460.6744 1467.3263 1474.1843 1477.2598 1487.9253 1661.5281 2840.2538 2850.1231 2865.7846 2975.4780 2994.6393 3019.2832 3027.9631 3057.8079 3078.2682 3087.6827 3110.4003 3183.1928 3.1595 3.3035 1.1281 2.6618 2.6573 1.2953 1.1803 2.8053 4.0562 2.7299 1.7806 2.3062 2.7020 3.2859 5.8957 1.7625 2.4696 3.3468 1.5575 2.1176 1.6505 1.5023 1.5725 1.2529 1.4016 1.8250 1.7168 2.4266 1.7296 1.6434 1.3798 1.2577 1.1394 1.1585 1.0726 1.0470 1.0540 1.0677 1.0657 1.0551 1.0522 6.6846 1.0682 1.0573 1.0580 1.0402 1.0871 1.0723 1.0724 1.0927 1.1011 1.1010 1.0996 1.0956 0.0041 0.0091 0.0091 0.0257 0.0743 0.0407 0.0400 0.1118 0.2129 0.1575 0.1501 0.2341 0.3359 0.6517 1.8795 0.6237 0.9814 1.4472 0.8243 1.3145 1.0348 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